Dimethyl trans-1,4-Cyclohexanedicarboxylate - ≥96% , CAS No.3399-22-2

CAS: 3399-22-2 Cat. No.: D154216 Peso molecular: 200.23 Beilstein Registry Number: 2213380 Número EC: 919-945-3

GRADE & PURITY ≥96%

Synonyms

EC 202-347-5 | NCGC00164087-01 | NCGC00164087-02 | Dimethyl cis-1,4-cyclohexanedicarboxylate | dimethylcyclohexane-1,4-dicarboxylate | DTXCID806566 | trans-1,4-Cyclohexanedicarboxylic acid, dimethyl ester | AI3-28580 | DS-5422 | rel-(1r,4r)-Dimethyl cyclo

Storage

Room temperature

Shipped In

Normal

Descripción general

Dimethyl trans-cyclohexane-1,4-dicarboxylate is an unsaturated ester. Sterically favored conformations of the dimethyl trans-cyclohexane-1,4-dicarboxylate molecule has been reported.

Specifications

Sinónimos

EC 202-347-5 | NCGC00164087-01 | NCGC00164087-02 | Dimethyl cis-1, 4-cyclohexanedicarboxylate | dimethylcyclohexane-1, 4-dicarboxylate | DTXCID806566 | trans-1, 4-Cyclohexanedicarboxylic acid, dimethyl ester | AI3-28580 | DS-5422 | rel-(1r, 4r)-Dimethyl cyclo

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488180331
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180331
• Sonrisas canónicas: COC(=O)C1CCC(CC1)C(=O)OC
• IUPAC Name: dimethyl cyclohexane-1,4-dicarboxylate
• InChIKey: LNGAGQAGYITKCW-UHFFFAOYSA-N
• INCHI: 1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3
• Isómeros SMILES: COC(=O)C1CCC(CC1)C(=O)OC
• WGK Alemania: 3
• Peso molecular: 200.23
• Beilstein: 2213380
• Reaxy-Rn: 1876703
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876703&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de ebullición (°C): 140°C/20mmHg(lit.)
• Punto de fusión (°C): 67-69 °C
• Peso molecular: 200.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Yongliang Ding, Jiangjun Zhou, Lieshun Cai, Zhongkai Wang, Feng Jiang.  (2023)  Humidity-sensitive and fluorescent bio-based polyhydroxylamides toward sustainable adhesives.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2023.117423]